From 8271becd14326aabfb686e2ca46596c353abc9c1 Mon Sep 17 00:00:00 2001 From: Loris Burth Date: Mon, 5 May 2025 16:23:51 +0200 Subject: [PATCH] minor changes --- src/GF/complex_qsRGF2.f90 | 4 ++-- src/GW/complex_qsRGW.f90 | 5 +++-- 2 files changed, 5 insertions(+), 4 deletions(-) diff --git a/src/GF/complex_qsRGF2.f90 b/src/GF/complex_qsRGF2.f90 index 620e602..d895f9e 100644 --- a/src/GF/complex_qsRGF2.f90 +++ b/src/GF/complex_qsRGF2.f90 @@ -250,13 +250,13 @@ subroutine complex_qsRGF2(dotest,maxSCF,thresh,max_diis,dophBSE,doppBSE,TDA, & Fp = matmul(transpose(X), matmul(F, X)) cp(:,:) = Fp(:,:) call complex_diagonalize_matrix(nOrb, cp, eGF) - call complex_orthogonalize_matrix(nBas,cp) + call complex_orthogonalize_matrix(nOrb,cp) c = matmul(X, cp) else Fp = matmul(transpose(c), matmul(F, c)) cp(:,:) = Fp(:,:) call complex_diagonalize_matrix(nOrb, cp, eGF) - call complex_orthogonalize_matrix(nBas,cp) + call complex_orthogonalize_matrix(nOrb,cp) c = matmul(c, cp) endif diff --git a/src/GW/complex_qsRGW.f90 b/src/GW/complex_qsRGW.f90 index 7204eed..ac35ebd 100644 --- a/src/GW/complex_qsRGW.f90 +++ b/src/GW/complex_qsRGW.f90 @@ -280,17 +280,18 @@ subroutine complex_qsRGW(dotest,maxSCF,thresh,max_diis,doACFDT,exchange_kernel,d Fp = matmul(transpose(X),matmul(F,X)) cp(:,:) = Fp(:,:) call complex_diagonalize_matrix(nOrb,cp,eGW) - call complex_orthogonalize_matrix(nBas,cp) + call complex_orthogonalize_matrix(nOrb,cp) c = matmul(X,cp) else Fp = matmul(transpose(c),matmul(F,c)) cp(:,:) = Fp(:,:) call complex_diagonalize_matrix(nOrb,cp,eGW) - call complex_orthogonalize_matrix(nBas,cp) + call complex_orthogonalize_matrix(nOrb,cp) c = matmul(c,cp) endif call complex_complex_AOtoMO(nBas,nOrb,c,SigCp,SigC) + ! Density matrix P(:,:) = 2d0*matmul(c(:,1:nO),transpose(c(:,1:nO)))